3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 836042
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(Cc2cnccc2)CCC1)C
• Canonical SMILES: Cc1nc(n(n1)CC(C(=O)N1CCCN(CC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C19H28N6O/c1-15(13-25-17(3)21-16(2)22-25)19(26)24-9-5-8-23(10-11-24)14-18-6-4-7-20-12-18/h4,6-7,12,15H,5,8-11,13-14H2,1-3H3
• InChIKey: YCJMPDXFCBIFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1574138
• LogD (pH = 7.4): 0.42817554
• Log P: 0.71651274
• Molar Refractivity: 113.5459 cm^3
• Polarizability: 38.895367 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.08
• LOG S: -1.88
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5